ACCESSION: MSBNK-RIKEN_NPDepo-NGA01839
RECORD_TITLE: Conferone; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins, Coumarin terpenoids, Sesquiterpenoids, Ferula terpenoids

CH$NAME: Conferone
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₂₄H₂₈O₄
CH$EXACT_MASS: 380.4884
CH$SMILES: CC1=CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1
CH$IUPAC: InChI=1S/C24H28O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h5-8,10,13,18,20H,9,11-12,14H2,1-4H3/t18-,20-,24+/m1/s1
CH$LINK: CAS 41743-47-9
CH$LINK: CHEMSPIDER 4475196
CH$LINK: INCHIKEY VPAXJOUATWLOPR-FPGHNAPASA-N
CH$LINK: COMPTOX DTXSID00904170
CH$LINK: PUBCHEM CID:7001373

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0849000000-acda8cc52e44eede6d66
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  108.7 2.29 2
  108.8 3.64 3
  108.9 5.07 5
  109.0 6.29 6
  109.1 6.99 6
  109.2 6.86 6
  109.3 5.8 5
  109.4 4.0 3
  109.5 2.02 2
  144.6 0.71 0
  144.7 2.13 2
  144.8 4.6 4
  144.9 7.45 7
  145.0 9.53 9
  145.1 10.25 10
  145.2 9.9 9
  145.3 8.82 8
  145.4 6.85 6
  145.5 4.09 4
  158.7 2.03 2
  158.8 3.49 3
  158.9 5.24 5
  159.0 6.59 6
  159.1 6.96 6
  159.2 6.49 6
  159.3 5.76 5
  159.4 4.85 4
  159.5 3.41 3
  160.6 2.03 2
  160.7 3.2 3
  160.8 5.6 5
  160.9 9.55 9
  161.0 13.89 13
  161.1 16.63 16
  161.2 16.76 16
  161.3 14.79 14
  161.4 11.57 11
  161.5 7.55 7
  161.6 3.47 3
  162.3 1.17 1
  162.4 3.08 3
  162.5 6.44 6
  162.6 12.27 12
  162.7 21.78 21
  162.8 34.44 34
  162.9 46.88 46
  163.0 54.95 54
  163.1 56.94 56
  163.2 53.43 53
  163.3 44.55 44
  163.4 30.45 30
  163.5 14.51 14
  163.6 2.6 2
  200.5 1.99 1
  200.6 3.77 3
  200.7 6.72 6
  200.8 11.72 11
  200.9 18.77 18
  201.0 26.21 26
  201.1 31.76 31
  201.2 34.45 34
  201.3 34.53 34
  201.4 31.39 31
  201.5 23.75 23
  201.6 12.88 12
  201.7 3.33 3
  218.7 2.63 2
  218.8 4.27 4
  218.9 6.62 6
  219.0 9.19 9
  219.1 10.97 10
  219.2 11.29 11
  219.3 10.39 10
  219.4 8.73 8
  219.5 6.33 6
  219.6 3.39 3
  362.8 1.82 1
  362.9 3.28 3
  363.0 4.64 4
  363.1 5.48 5
  363.2 5.78 5
  363.3 5.5 5
  363.4 4.47 4
  363.5 2.77 2
  380.3 0.58 0
  380.4 1.93 1
  380.5 4.57 4
  380.6 8.01 8
  380.7 13.21 13
  380.8 23.8 23
  380.9 42.82 42
  381.0 67.39 67
  381.1 88.86 88
  381.2 100.0 99
  381.3 99.65 99
  381.4 89.03 88
  381.5 68.01 67
  381.6 39.45 39
  381.7 12.97 12
  381.8 0.02 0
//